المؤلفون: Huifang Du, Haiyan Yin, Yinhua Qin, Yuanhong Min, Qin Deng, Ju Tan, Gang Li, Ning Li, Chuhong Zhu, Youqian Xu

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Cell Biology, Pharmacology, Biotechnology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, received considerable attention, modified membranes exhibit, electric field gradients, urinary bladder barrier, subcellular nanobionic liposome, lipid membrane softening, facilitates interfacial adhesion, effective delivery strategy, determining spontaneous penetration, counteract fluid washout, urine washout, tissue penetration, subcellular scale, drug delivery, cell membrane, bladder tissue, adequate adhesion, zeta potential, vivo <, tissue binders

Relation: https://figshare.com/articles/journal_contribution/Subcellular_Nanobionic_Liposome_with_High_Zeta_Potential_Enhances_Intravesical_Adhesion_and_Drug_Delivery/25043427

الاتاحة: https://doi.org/10.1021/acsnano.3c11235.s001
https://figshare.com/articles/journal_contribution/Subcellular_Nanobionic_Liposome_with_High_Zeta_Potential_Enhances_Intravesical_Adhesion_and_Drug_Delivery/25043427

المؤلفون: Michael Maxwell, Yi Jiun Tan, Richmond Lee, Thomas Huber, Gottfried Otting

مصطلحات موضوعية: Biophysics, Biochemistry, Neuroscience, Pharmacology, Biotechnology, Developmental Biology, Inorganic Chemistry, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, two different proteins, range structure restraints, h chemical shifts, four different versions, f chemical shifts, tryptophan synthase present, 19 , 13 , 1 , single asparagine residues, charge mutation could, chemical shift changes, electric field gradients, electric field, labeled tryptophan, uncharged residues, partial charge, electric fields, charge mutations, straightforward correlation, simultaneously installed

Relation: https://figshare.com/articles/journal_contribution/Electrostatic_Contribution_to_sup_19_sup_F_Chemical_Shifts_in_Fluorotryptophans_in_Proteins/24520629

الاتاحة: https://doi.org/10.1021/acs.biochem.3c00408.s001
https://figshare.com/articles/journal_contribution/Electrostatic_Contribution_to_sup_19_sup_F_Chemical_Shifts_in_Fluorotryptophans_in_Proteins/24520629

المؤلفون: Yann Gimbal-Zofka, Cristina E. González-Espinoza, Christopher A. Rumble, Tomasz A. Wesolowski

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Molecular Biology, Physiology, Biotechnology, Ecology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, sup >+, molecular crystal systems, electric field gradients, electric field gradient, based methods using, 24 water molecules, represent potential liquid, density embedding theory, induced efg shift, whole cluster ), embedding potential, whole cluster, cluster comprising, optimal set, numerically robust, mp2 level, hcl molecule, first time, emerging choice, embedded species, computation time

Relation: https://figshare.com/articles/journal_contribution/Assessment_of_Approximations_to_the_Embedding_Potential_in_Frozen-Density_Embedding_Theory_for_the_Calculation_of_Electric_Field_Gradients/24874054

الاتاحة: https://doi.org/10.1021/acs.jctc.3c00773.s001
https://figshare.com/articles/journal_contribution/Assessment_of_Approximations_to_the_Embedding_Potential_in_Frozen-Density_Embedding_Theory_for_the_Calculation_of_Electric_Field_Gradients/24874054

المؤلفون: Heinz Haas, Dmitry Zyabkin, Juliana Schell, Thien T. Dang, Ian C. J. Yap, Ilaria Michelon, Daniel Gaertner, Adeleh Mokhles Gerami, Cornelia Noll, Reinhard Beck

المصدر: Crystals; Volume 12; Issue 8; Pages: 1064

مصطلحات موضوعية: nuclear quadrupole interaction, electric field gradients, Zn metal, temperature dependence, PAC measurements

وصف الملف: application/pdf

Relation: Crystal Engineering; https://dx.doi.org/10.3390/cryst12081064

الاتاحة: https://doi.org/10.3390/cryst12081064

المؤلفون: Fromsejer, Rasmus, Haas, Heinz, Mikkelsen, Kurt, Hemmingsen, Lars

المصدر: Fromsejer , R , Haas , H , Mikkelsen , K & Hemmingsen , L 2022 , ' Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations ' , Chemical Physics Letters , vol. 801 , 139704 . https://doi.org/10.1016/j.cplett.2022.139704

مصطلحات موضوعية: Electric field gradients, Born-Oppenheimer Molecular Dynamics, Quadrupole moment, TRIPLE-ZETA, BASIS-SETS, PARAMETERS

وصف الملف: application/pdf

الاتاحة: https://curis.ku.dk/portal/da/publications/calculation-of-electric-field-gradients-for-cdi2-in-the-gas-phase-using-bomd-simulations(8ee0242b-d579-4f9f-9606-5491ee65dd19).html
https://doi.org/10.1016/j.cplett.2022.139704
https://curis.ku.dk/ws/files/312697743/1_s2.0_S0009261422003712_main.pdf

المؤلفون: Nikolaev, A. V., Chtchelkatchev, N. M., Salamatin, D. A., Tsvyashchenko, A. V.

المصدر: Phys. Rev. B ; Physical Review B

مصطلحات موضوعية: CALCULATIONS, CRYSTAL LATTICES, ELECTRIC FIELDS, LATTICE THEORY, PHONONS, SINGLE CRYSTALS, AB INITIO BAND STRUCTURE, DENSITY FUNCTIONALS, ELECTRIC FIELD GRADIENTS, HARMONIC APPROXIMATION, MEAN SQUARE DISPLACEMENT, SINGLE CRYSTAL X-RAY DIFFRACTION, TEMPERATURE DEPENDENCE, TEMPERATURE EVOLUTION, TEMPERATURE DISTRIBUTION

وصف الملف: application/pdf

Relation: info:eu-repo/grantAgreement/RSF//18-12-00438; Towards an ab initio theory for the temperature dependence of electric field gradients in solids: Application to hexagonal lattices of Zn and Cd / A. V. Nikolaev, N. M. Chtchelkatchev, D. A. Salamatin, et al. — DOI 10.1103/PhysRevB.101.064310 // Physical Review B. — 2020. — Vol. 101. — Iss. 6. — 064310.; Final; All Open Access, Green; https://www.scopus.com/inward/record.uri?eid=2-s2.0-85082776949&doi=10.1103%2fPhysRevB.101.064310&partnerID=40&md5=eb0690dfb3f0e18c96e8306194882169; http://arxiv.org/pdf/1912.05579; http://elar.urfu.ru/handle/10995/101543; 85082776949

الاتاحة: http://elar.urfu.ru/handle/10995/101543
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85082776949&doi=10.1103%2fPhysRevB.101.064310&partnerID=40&md5=eb0690dfb3f0e18c96e8306194882169
http://arxiv.org/pdf/1912.05579
https://doi.org/10.1103/PhysRevB.101.064310

المؤلفون: Romero, Aldo, Allan, Douglas, Amadon, Bernard, Antonius, Gabriel, Applencourt, Thomas, Baguet, Lucas, Bieder, Jordan, Bottin, François, Bouchet, Johann, Bousquet, Eric, Bruneval, Fabien, Brunin, Guillaume, Caliste, Damien, Côté, Michel, Denier, Jules, Dreyer, Cyrus, Ghosez, Philippe, Giantomassi, Matteo, Gillet, Yannick, Gingras, Olivier, Hamann, Donald R., Hautier, Geoffroy, Jollet, François, Jomard, Gérald, Martin, Alexander, Miranda, Henrique P. C., Naccarato, Francesco, Petretto, Guido, Pike, N. A., Planes, Valentin, Prokhorenko, Sergei, Rangel, Tonatiuh, Ricci, Fabio, Rignanese, Gian-Marco, Royo Valls, Miquel, Stengel, Massimiliano, Torrent, Marc, Van Setten, Michiel J., Van Troeye, Benoit, Verstraete, Matthieu J., Wiktor, Julia, Zwanziger, J. W., Gonze, Xavier

مصطلحات موضوعية: Density functional perturbation theory, Dynamical mean-field theory, Electric field gradients, Magnetic field perturbations, Many body perturbation theory, Projector augmented waves, Strongly correlated materials, Van Der Waals interactions

وصف الملف: application/pdf

Relation: Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1506; Ministerio de Economía y Competitividad SEV-2015-0496; Ministerio de Economía y Competitividad MAT2016-77100-C2-2-P; European Commission 724529; Journal of chemical physics; Vol. 152, Issue 12 (March 2020), art. 124102; https://ddd.uab.cat/record/230713; urn:10.1063/1.5144261; urn:oai:ddd.uab.cat:230713; urn:scopus_id:85082863588; urn:articleid:10897690v152n12p124102; urn:icn2uab:6448383

الاتاحة: https://ddd.uab.cat/record/230713

المؤلفون: F Iwase

المصدر: Materials Research Express, Vol 7, Iss 2, p 025104 (2020)

مصطلحات موضوعية: electric-field gradients, ab initio calculations, trichloroacetyl halides, NQR, Materials of engineering and construction. Mechanics of materials, TA401-492, Chemical technology, TP1-1185

Relation: https://doi.org/10.1088/2053-1591/ab76b7; https://doaj.org/toc/2053-1591; https://doaj.org/article/f4ca2b142e104495ad739433df0598d8

الاتاحة: https://doi.org/10.1088/2053-1591/ab76b7
https://doaj.org/article/f4ca2b142e104495ad739433df0598d8

المؤلفون: Jiangfeng Song, Li Zhang, Xianggang Kong, Xiaoyu Hu, Daqiao Meng, Zhenghe Zhu

المصدر: Molecules; Volume 24; Issue 6; Pages: 1127

مصطلحات موضوعية: Dirac equation, electric dipole moment, electric field gradients, Zr 2 Fe

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Physical Chemistry; https://dx.doi.org/10.3390/molecules24061127

الاتاحة: https://doi.org/10.3390/molecules24061127

المؤلفون: Hao, Yongliang, Ilias, Miroslav, Eliav, Ephraim, Schwerdtfeger, Peter, Flambaum, Victor V., Borschevsky, Anastasia

المصدر: Hao , Y , Ilias , M , Eliav , E , Schwerdtfeger , P , Flambaum , V V & Borschevsky , A 2018 , ' Nuclear anapole moment interaction in BaF from relativistic coupled-cluster theory ' , Physical Review A , vol. 98 , no. 3 , 032510 . https://doi.org/10.1103/PhysRevA.98.032510

مصطلحات موضوعية: ATOMIC PARITY NONCONSERVATION, ELECTRIC-FIELD GRADIENTS, DENSITY FUNCTIONALS, DIATOMIC-MOLECULES, WEAK-INTERACTIONS, P-ODD, VIOLATION, IMPLEMENTATION, APPROXIMATION, ENHANCEMENT

وصف الملف: application/pdf

Relation: https://research.rug.nl/en/publications/e88f1603-5e7f-4fc3-9ef8-916cb3b074ce

الاتاحة: https://hdl.handle.net/11370/e88f1603-5e7f-4fc3-9ef8-916cb3b074ce
https://research.rug.nl/en/publications/e88f1603-5e7f-4fc3-9ef8-916cb3b074ce
https://doi.org/10.1103/PhysRevA.98.032510
https://pure.rug.nl/ws/files/77590972/PhysRevA.98.032510.pdf
https://arxiv.org/pdf/1808.02771.pdf

المؤلفون: E Ghasemikhah, S Jalali Asadabadi

المصدر: Iranian Journal of Physics Research, Vol 11, Iss 4, Pp 387-396 (2012)

مصطلحات موضوعية: electric field gradients, UBi2, hybriding, 5f U orbital, fermi surface, Physics, QC1-999

وصف الملف: electronic resource

Relation: http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-551&slc_lang=en&sid=1; https://doaj.org/toc/1682-6957

URL الوصول: https://doaj.org/article/0b137f7f9bb44c208ccb8cd876c17bd8

المساهمون: Autschbach, Jochen

المصدر: Journal of Chemical Theory and Computation, 6(9):2669–2686; 6; 9

وصف الملف: Medium: X

URL الوصول: http://www.osti.gov/scitech/biblio/990113

مصطلحات موضوعية: Strongly correlated materials, Dynamical mean-field theory, Density functional perturbation theory, Many body perturbation theory, Electric field gradients, Magnetic field perturbations, Van Der Waals interactions, Projector augmented waves

URL الوصول: https://explore.openaire.eu/search/publication?articleId=od_______272::e70bdf42f0cccc5ced9597c655477af0
https://hdl.handle.net/2072/441539

المؤلفون: Filatov, Michael

المصدر: Filatov , M 2009 , ' First principles calculation of Mossbauer isomer shift ' , Coordination Chemistry Reviews , vol. 253 , no. 5-6 , pp. 594-605 . https://doi.org/10.1016/j.ccr.2008.05.002

مصطلحات موضوعية: Mossbauer spectroscopy, Isomer shift, Contact density, Relativistic effects, Electronic structure calculations, ELECTRIC-FIELD GRADIENTS, DENSITY-FUNCTIONAL THEORY, NUCLEAR-QUADRUPOLE MOMENT, SCALAR RELATIVISTIC CALCULATIONS, HARTREE-FOCK CALCULATIONS, REDUCTASE-INTERMEDIATE-X, KROLL-HESS METHOD, SYNCHROTRON-RADIATION, RIBONUCLEOTIDE-REDUCTASE, HYPERFINE INTERACTIONS

وصف الملف: application/pdf

الاتاحة: https://hdl.handle.net/11370/3078d8f9-3484-4d8c-b06c-489fe05b28aa
https://research.rug.nl/en/publications/3078d8f9-3484-4d8c-b06c-489fe05b28aa
https://doi.org/10.1016/j.ccr.2008.05.002
https://pure.rug.nl/ws/files/6731141/2009CoordChemRevFilatov.pdf

المؤلفون: Kurian, Reshmi, Filatov, Michael

المصدر: Kurian , R & Filatov , M 2009 , ' Calibration of Sn-119 isomer shift using ab initio wave function methods ' , Journal of Chemical Physics , vol. 130 , no. 12 , 124121 , pp. 124121-1-124121-8 . https://doi.org/10.1063/1.3094259

مصطلحات موضوعية: ab initio calculations, band structure, calcium compounds, electron correlations, HF calculations, isomer shift, Mossbauer effect, perturbation theory, wave functions, NUCLEAR-CHARGE DISTRIBUTIONS, ELECTRIC-FIELD GRADIENTS, ZETA BASIS-SETS, MOSSBAUER-SPECTROSCOPY, SYNCHROTRON-RADIATION, NONRELATIVISTIC METHODS, NORMALIZED ELIMINATION, CRYSTALLINE SN(II), TIN CHALCOGENIDES, SMALL COMPONENT

وصف الملف: application/pdf

Relation: https://research.rug.nl/en/publications/f3df0bd3-827f-4e22-b0ec-730c04d61e2b

الاتاحة: https://hdl.handle.net/11370/f3df0bd3-827f-4e22-b0ec-730c04d61e2b
https://research.rug.nl/en/publications/f3df0bd3-827f-4e22-b0ec-730c04d61e2b
https://doi.org/10.1063/1.3094259
https://pure.rug.nl/ws/files/6731274/2009JChemPhysKurian.pdf

المؤلفون: Grafe, H.-J., Lang, G., Hammerath, F., Paar, D., Manthey, K., Koch, K., Rosner, H., Curro, N.J., Behr, G., Werner, J.

مصطلحات موضوعية: ddc:530, Antiferromagnetic correlations, Electric field gradients, Form factors, Knight shifts, Local density-approximation, Magnetic degrees, NMR/NQRNormal state, Nuclear quadrupole resonance measurements, Q spaces, Quasi particles, Spin susceptibilities, Spin-lattice relaxation rates, Structural changes, Unit cells

وصف الملف: application/pdf

Relation: https://doi.org/10.34657/1486; https://oa.tib.eu/renate/handle/123456789/4384

الاتاحة: https://oa.tib.eu/renate/handle/123456789/4384
https://doi.org/10.34657/1486

المؤلفون: Bessas, Dimitrios, Sergueev, Ilya, Glazyrin, Konstantin, Strohm, Cornelius, Kupenko, Ilya, Merkel, Daniel G., Long, Gary J., Grandjean, Fernande, Chumakov, Aleksandr I., Ruffer, Rudolf

المصدر: Chemistry Faculty Research & Creative Works

مصطلحات موضوعية: Electric fields, Excited states, Synchrotron radiation, Electric field gradients, Energy splittings, Hexagonal close packed, High pressure, Hyperfine interactions, Nuclear levels, Nuclear quadrupole, Perturbed angular correlation spectroscopy, Iron, Chemistry

وصف الملف: application/pdf

Relation: https://scholarsmine.mst.edu/chem_facwork/3008; https://scholarsmine.mst.edu/cgi/viewcontent.cgi?article=4011&context=chem_facwork

الاتاحة: https://scholarsmine.mst.edu/chem_facwork/3008
https://scholarsmine.mst.edu/cgi/viewcontent.cgi?article=4011&context=chem_facwork

المؤلفون: Marc Torrent, Nicholas A. Pike, Fabien Bruneval, Henrique Pereira Coutada Miranda, Alessandra Romero, Fabio Ricci, Matteo Giantomassi, Alexandre Martin, Xavier Gonze, Yannick Gillet, Massimiliano Stengel, Lucas Baguet, François Bottin, Francesco Naccarato, Benoit Van Troeye, Tonatiuh Rangel, Olivier Gingras, Guido Petretto, Eric Bousquet, Bernard Amadon, Damien Caliste, Cyrus E. Dreyer, D. R. Hamann, Thomas Applencourt, Guillaume Brunin, Jules Denier, Josef W. Zwanziger, Miquel Royo, Gabriel Antonius, Jordan Bieder, Matthieu J. Verstraete, Julia Wiktor, Valentin Planes, Douglas C. Allan, Gérald Jomard, F. Jollet, Sergei Prokhorenko, Gian-Marco Rignanese, Geoffroy Hautier, Michiel van Setten, Michel Côté, Philippe Ghosez, J. Bouchet

المساهمون: UCL - SST/IMCN/MODL - Modelling, West Virginia University [Morgantown], Université Catholique de Louvain = Catholic University of Louvain (UCL), European Theoretical Spectroscopy Facility (ETSF), Skolkovo Institute of Science and Technology [Moscow] (Skoltech), Service de recherches de métallurgie physique (SRMP), Département des Matériaux pour le Nucléaire (DMN), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Département d'Etudes des Combustibles (DEC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Chalmers University of Technology [Gothenburg, Sweden], National Science Foundation (US), Department of Energy (US), Fonds de la Recherche Scientifique (Fédération Wallonie-Bruxelles), Université de Liège, Communauté Française de Belgique, Fonds de Recherche Nature et Technologies (Canada), Natural Sciences and Engineering Research Council of Canada, Agence Nationale de la Recherche (France), Ministerio de Economía, Industria y Competitividad (España), Generalitat de Catalunya, European Research Council, European Commission

المصدر: The Journal of Chemical Physics, Vol. 152, no.12, p. 124102 (2020)
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Journal of Chemical Physics
Journal of Chemical Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Recercat. Dipósit de la Recerca de Catalunya
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The Journal of Chemical Physics

مصطلحات موضوعية: GW approximation, Electric fields, General Physics and Astronomy, Electronic bandstructure, Electronic structure, Perturbation theory, 010402 general chemistry, 01 natural sciences, Projector augmented waves, Pseudopotential, Dielectric materials, Van der Waals forces, 0103 physical sciences, Electronic structure methods, Physical and Theoretical Chemistry, Magnetic field perturbations, GeneralLiterature_REFERENCE(e.g.,dictionaries,encyclopedias,glossaries), Physics, Strongly correlated materials, 010304 chemical physics, Anharmonicity, Many body perturbation theory, Electric field gradients, 0104 chemical sciences, ABINIT, Computational physics, Dynamical mean-field theory, Density functional perturbation theory, Magnetic fields, Raman spectroscopy, Density functional theory, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Strongly correlated material, Orbital magnetization, Van Der Waals interactions

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc5f9a012fda203a7866ae56c16c06c9
https://hdl.handle.net/2078.1/228535

المؤلفون: Errico, Leonardo Antonio, Fabricius, Gabriel, Rentería, Mario

مصطلحات موضوعية: Física, Ciencias Exactas, metal impurity, electric field gradients, structural relaxations, electronic structure

وصف الملف: application/pdf

Relation: http://sedici.unlp.edu.ar/handle/10915/126325

الاتاحة: http://sedici.unlp.edu.ar/handle/10915/126325

المؤلفون: Errico, L. A., Fabricius, G., Rentería, M, Presa Muñoz del Toro, Patricia de la, Forker, M.

مصطلحات موضوعية: 538.9, Electric-field gradients, Ab-initio, Temperature-dependence, Approximation, Cd-111, Oxides, Sites, Física de materiales, Física del estado sólido, 2211 Física del Estado Sólido

وصف الملف: application/pdf

Relation: https://hdl.handle.net/20.500.14352/60212

الاتاحة: https://hdl.handle.net/20.500.14352/60212
https://doi.org/10.1103/PhysRevLett.89.055503